|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 33.198 | 39.999 | -6.801 |
| Li | Lithium atom | 20.270 | 24.330 | -4.060 |
| CCl4 | Carbon tetrachloride | 7.342 | 10.002 | -2.660 |
| CFCl3 | Trichloromonofluoromethane | 5.867 | 7.931 | -2.064 |
| CF2Cl2 | difluorodichloromethane | 4.422 | 6.370 | -1.949 |
| CH3Br | methyl bromide | 3.756 | 5.610 | -1.854 |
| CH3SCH3 | Dimethyl sulfide | 5.823 | 7.550 | -1.727 |
| CF3Cl | Methane, chlorotrifluoro- | 3.055 | 4.740 | -1.686 |
| C6H5F | Fluorobenzene | 8.534 | 10.200 | -1.666 |
| C5H5N | Pyridine | 7.845 | 9.493 | -1.648 |
| H2S | Hydrogen sulfide | 2.223 | 3.631 | -1.407 |
| CH3Cl | Methyl chloride | 3.050 | 4.416 | -1.366 |
| Cl | Chlorine atom | 0.838 | 2.180 | -1.342 |
| CH2F2 | Methane, difluoro- | 1.892 | 3.200 | -1.308 |
| S | Sulfur atom | 1.662 | 2.900 | -1.238 |
| HCl | Hydrogen chloride | 1.288 | 2.515 | -1.227 |
| C2H2 | Acetylene | 2.393 | 3.487 | -1.094 |
| Na | Sodium atom | 23.020 | 24.110 | -1.090 |
| Ar | Argon atom | 0.588 | 1.664 | -1.077 |
| NO2 | Nitrogen dioxide | 1.852 | 2.910 | -1.059 |
| C6H14 | Hexane | 10.404 | 11.447 | -1.043 |
| CH3OCH3 | Dimethyl ether | 4.157 | 5.160 | -1.003 |
| C2H4 | Ethylene | 3.189 | 4.188 | -0.998 |
| CH3CH2OH | Ethanol | 4.115 | 5.112 | -0.998 |
| CF4 | Carbon tetrafluoride | 1.830 | 2.824 | -0.994 |
| C3H6 | Cyclopropane | 4.650 | 5.640 | -0.990 |
| N2O | Nitrous oxide | 2.034 | 2.998 | -0.964 |
| HCOOH | Formic acid | 2.432 | 3.319 | -0.888 |
| C5H12 | Pentane | 8.692 | 9.579 | -0.887 |
| CH2CCH2 | allene | 4.817 | 5.690 | -0.873 |
| B | Boron atom | 2.207 | 3.030 | -0.823 |
| CH3COCH3 | Acetone | 5.278 | 6.096 | -0.818 |
| NH3 | Ammonia | 1.312 | 2.103 | -0.790 |
| CH3NH2 | methyl amine | 2.971 | 3.754 | -0.782 |
| H2CO | Formaldehyde | 1.990 | 2.770 | -0.780 |
| CH3CH2CH2CH3 | Butane | 6.920 | 7.688 | -0.768 |
| C | Carbon atom | 1.027 | 1.760 | -0.733 |
| CH3NHCH3 | Dimethylamine | 4.723 | 5.447 | -0.724 |
| H2O | Water | 0.787 | 1.501 | -0.714 |
| CO2 | Carbon dioxide | 1.800 | 2.507 | -0.707 |
| CH3CH2CH2CH3 | Butane | 7.000 | 7.688 | -0.688 |
| CH3OH | Methyl alcohol | 2.420 | 3.081 | -0.661 |
| O2 | Oxygen diatomic | 0.910 | 1.562 | -0.652 |
| NO | Nitric oxide | 1.048 | 1.698 | -0.650 |
| CH3F | Methyl fluoride | 1.930 | 2.540 | -0.610 |
| C3H8 | Propane | 5.320 | 5.921 | -0.602 |
| N(CH3)3 | Trimethylamine | 6.487 | 7.076 | -0.589 |
| CH3CHO | Acetaldehyde | 3.692 | 4.278 | -0.586 |
| C2H6 | Ethane | 3.642 | 4.226 | -0.585 |
| H | Hydrogen atom | 0.095 | 0.667 | -0.572 |
| N | Nitrogen atom | 0.550 | 1.100 | -0.550 |
| O | Oxygen atom | 0.267 | 0.802 | -0.535 |
| CO | Carbon monoxide | 1.430 | 1.953 | -0.523 |
| SO2 | Sulfur dioxide | 2.713 | 3.219 | -0.506 |
| N2 | Nitrogen diatomic | 1.218 | 1.710 | -0.492 |
| CH4 | Methane | 1.972 | 2.448 | -0.476 |
| F | Fluorine atom | 0.137 | 0.557 | -0.420 |
| HD | Deuterium hydride | 0.449 | 0.791 | -0.342 |
| H2 | Hydrogen diatomic | 0.449 | 0.787 | -0.339 |
| D2 | Deuterium diatomic | 0.449 | 0.783 | -0.335 |
| He | Helium atom | 0.046 | 0.208 | -0.163 |
| Be | Beryllium atom | 6.019 | 5.600 | 0.419 |